methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate

C39H35F2N5O4 — CID 134515388

IUPACmethyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(CC#CCN(Cc2ccc(F)cc2)c2ccc(NC(=O)OC)c(C#N)c2)c1
InChIInChI=1S/C39H35F2N5O4/c1-5-19-45(25-28-9-13-32(40)14-10-28)35-21-27(2)37(44-39(48)50-4)30(22-35)8-6-7-20-46(26-29-11-15-33(41)16-12-29)34-17-18-36(31(23-34)24-42)43-38(47)49-3/h1,9-18,21-23H,8,19-20,25-26H2,2-4H3,(H,43,47)(H,44,48)
InChIKeyQSBKUISWXMPONK-UHFFFAOYSA-N
MW675.74 g/mol
LogP7.39
Rot. Bonds11

About methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate

methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate (PubChem CID 134515388) has the molecular formula C39H35F2N5O4 and a molecular weight of 675.74 g/mol. Its IUPAC name is methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate
PubChem CID134515388
Molecular FormulaC39H35F2N5O4
Molecular Weight675.74 g/mol
Exact Mass675.27
IUPAC Namemethyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(CC#CCN(Cc2ccc(F)cc2)c2ccc(NC(=O)OC)c(C#N)c2)c1
InChIInChI=1S/C39H35F2N5O4/c1-5-19-45(25-28-9-13-32(40)14-10-28)35-21-27(2)37(44-39(48)50-4)30(22-35)8-6-7-20-46(26-29-11-15-33(41)16-12-29)34-17-18-36(31(23-34)24-42)43-38(47)49-3/h1,9-18,21-23H,8,19-20,25-26H2,2-4H3,(H,43,47)(H,44,48)
InChIKeyQSBKUISWXMPONK-UHFFFAOYSA-N
XLogP7.39
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate (CID 134515388) is methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate is C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(CC#CCN(Cc2ccc(F)cc2)c2ccc(NC(=O)OC)c(C#N)c2)c1.
What is the InChIKey of methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate?
The InChIKey is QSBKUISWXMPONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F2N5O4/c1-5-19-45(25-28-9-13-32(40)14-10-28)35-21-27(2)37(44-39(48)50-4)30(22-35)8-6-7-20-46(26-29-11-15-33(41)16-12-29)34-17-18-36(31(23-34)24-42)43-38(47)49-3/h1,9-18,21-23H,8,19-20,25-26H2,2-4H3,(H,43,47)(H,44,48).
What are the key properties of methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate?
methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate has a molecular weight of 675.74 g/mol, XLogP of 7.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate is sourced from PubChem (CID 134515388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).